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PUBCHEM-ZINC06394675

 MMsINC code: MMs03705072
Type: Tautomer
Formula: C20H26N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\C(CC)C)/CCCC1=O
InChI:   InChI=1/C20H26N2O4/c1-3-12(2)21-13-6-4-7-15(23)19(13)17(25)11-10-14-20-16(24)8-5-9-18(20)26-22-14/h12,19H,3-11H2,1-2H3/b21-13-/t12-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=103.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -2.64243  SlogP: 3.30394  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122479  Sterimol/B1: 2.25735  Sterimol/B2: 3.02782  Sterimol/B3: 6.09906
  Sterimol/B4: 6.64987  Sterimol/L: 15.9659 
 
 Surface and Volume Properties
  Accessible surface: 580.815  Positive charged surface: 395.484  Negative charged surface: 185.331  Volume: 348.625
  Hydrophobic surface: 461.377  Hydrophilic surface: 119.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03705071
PUBCHEM-ZINC06394675